[QE-users] Error in routine pw_readfile

[hamed asadi]

Dear QE users;
I am trying to calculate efg and nmr for the following example.  last
Unfortunately, even though I reinstalled Quantum Espresso and reduced the
version to 6.1, I still get the old error. I have attached the SCF and EFG
input files below. Thanks in advance for any help.

---------------------------------------------------------------------
&control
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = '/home/hamed/Desktop/quartz/out'
pseudo_dir = '/home/hamed/Desktop/ps' ,
verbosity = 'high'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 0
celldm(1) = 1.0
nat = 9
ntyp = 2
ecutwfc = 80
nosym = .true.
spline_ps = .true.
/
&electrons
diago_thr_init = 1e-4
conv_thr = 1e-10
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-tm-gipaw.UPF
O 15.999 O.pbe-tm-gipaw.UPF
ATOMIC_POSITIONS crystal
Si 0.4699 0.0000 0.33333333
Si 0.0000 0.4699 0.66666667
Si -0.4699 -0.4699 0.0000000
O 0.413 0.2668 0.214
O -0.2668 0.1462 0.54733333
O -0.1462 -0.413 0.88066667
O 0.2668 0.413 -0.214
O -0.413 -0.1462 0.11933333
O 0.1462 -0.2668 0.45266667
CELL_PARAMETERS alat
9.2861179 0.000000 0.000000
-4.6430589 8.042014 0.000000
0.0000000 0.000000 10.215864
K_POINTS automatic
2 2 2 1 1 1
-----------------------------------------------------------------------------
&inputgipaw
job = 'efg'
tmp_dir = '/home/hamed/Desktop/quartz/out'
diagonalization = 'cg'
verbosity = 'high'
q_gipaw = 0.01
spline_ps = .true.
use_nmr_macroscopic_shape = .true.
Q_efg(1) = 1.000
Q_efg(2) = -2.558
/
-----------------------------------------------------------------------------
Program QE v.6.1 starts on 13Sep2020 at  8:10:40

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Serial version

     ***** This is GIPAW svn revision unknown      *****

     Parallelizing q-star over 1 images

     Reading data from directory:
     /home/hamed/Desktop/quartz/outpwscf.save

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine pw_readfile (1):
     error opening xml data file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

======================================================
Truly yours,
H Asadi,
KN Toosi university of technology
hasadi at mail.kntu.ac.ir
+989126193984
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